2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide

C46H52N8O9S — CID 170267664

About 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide (PubChem CID 170267664) has the molecular formula C46H52N8O9S and a molecular weight of 893.04 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide
• PubChem CID: 170267664
• Molecular Formula: C46H52N8O9S
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.36
• IUPAC Name: 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(NCCNC(=O)COCCOCCOCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C46H52N8O9S/c1-28-26-49-42-41-32-8-9-33(51-34(32)10-13-38(41)64-43(42)45(58)50-28)30-4-6-31(7-5-30)47-16-17-48-40(56)27-63-24-23-62-22-21-61-20-19-60-18-15-29-3-11-35-37(25-29)53(2)46(59)54(35)36-12-14-39(55)52-44(36)57/h3-11,13,25,28,36,47,49H,12,14-24,26-27H2,1-2H3,(H,48,56)(H,50,58)(H,52,55,57)/t28-,36?/m1/s1
• InChIKey: ZQIDENUQGAZTOF-CVDXLTRCSA-N
• XLogP: 4.13
• TPSA: 205.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide (CID 170267664) is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(NCCNC(=O)COCCOCCOCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1.

What is the InChIKey of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide?

The InChIKey is ZQIDENUQGAZTOF-CVDXLTRCSA-N. The full InChI is InChI=1S/C46H52N8O9S/c1-28-26-49-42-41-32-8-9-33(51-34(32)10-13-38(41)64-43(42)45(58)50-28)30-4-6-31(7-5-30)47-16-17-48-40(56)27-63-24-23-62-22-21-61-20-19-60-18-15-29-3-11-35-37(25-29)53(2)46(59)54(35)36-12-14-39(55)52-44(36)57/h3-11,13,25,28,36,47,49H,12,14-24,26-27H2,1-2H3,(H,48,56)(H,50,58)(H,52,55,57)/t28-,36?/m1/s1.

What are the key properties of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide?

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide has a molecular weight of 893.04 g/mol, XLogP of 4.13, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]anilino]ethyl]acetamide is sourced from PubChem (CID 170267664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).